Materials design of dynamically stable d9 layered nickelates

Motivated by the recent discovery of superconductivity in the Sr-doped layered nickelate NdNiO2, we perform a systematic computational materials design of layered nickelates that are dynamically stable and whose electronic structure better mimics the electronic structure of high-Tc cuprates than NdNiO2. While the Ni 3d orbitals are self-doped from the d9 configuration in NdNiO2 and the Nd-layer states form Fermi pockets, we find more than ten promising compounds for which the self-doping is almost or even completely suppressed. We derive effective single-band models for those materials and find that they are in the strongly correlated regime. We also investigate the possibility of palladate analogs of high-Tc cuprates. Once synthesized, these nickelates and palladates will provide a firm ground for studying superconductivity in the Mott-Hubbard regime of the Zaanen-Sawatzky-Allen classification.